1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(4-methyl-6-pyrimidin-5-yl-3-pyridinyl)indole

C30H20F2N4O2S — CID 67042185

IUPAC1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(4-methyl-6-pyrimidin-5-yl-3-pyridinyl)indole
SMILESCc1cc(-c2cncnc2)ncc1-c1ccc2c(c1)cc(-c1c(F)cccc1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H20F2N4O2S/c1-19-12-27(22-15-33-18-34-16-22)35-17-24(19)20-10-11-28-21(13-20)14-29(30-25(31)8-5-9-26(30)32)36(28)39(37,38)23-6-3-2-4-7-23/h2-18H,1H3
InChIKeyFCVMWXYRYAGHCS-UHFFFAOYSA-N
MW538.58 g/mol
LogP6.65
Rot. Bonds5

About 1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(4-methyl-6-pyrimidin-5-yl-3-pyridinyl)indole

1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(4-methyl-6-pyrimidin-5-yl-3-pyridinyl)indole (PubChem CID 67042185) has the molecular formula C30H20F2N4O2S and a molecular weight of 538.58 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(4-methyl-6-pyrimidin-5-yl-3-pyridinyl)indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(4-methyl-6-pyrimidin-5-yl-3-pyridinyl)indole
PubChem CID67042185
Molecular FormulaC30H20F2N4O2S
Molecular Weight538.58 g/mol
Exact Mass538.13
IUPAC Name1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(4-methyl-6-pyrimidin-5-yl-3-pyridinyl)indole
SMILESCc1cc(-c2cncnc2)ncc1-c1ccc2c(c1)cc(-c1c(F)cccc1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H20F2N4O2S/c1-19-12-27(22-15-33-18-34-16-22)35-17-24(19)20-10-11-28-21(13-20)14-29(30-25(31)8-5-9-26(30)32)36(28)39(37,38)23-6-3-2-4-7-23/h2-18H,1H3
InChIKeyFCVMWXYRYAGHCS-UHFFFAOYSA-N
XLogP6.65
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(4-methyl-6-pyrimidin-5-yl-3-pyridinyl)indole?
The IUPAC name of 1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(4-methyl-6-pyrimidin-5-yl-3-pyridinyl)indole (CID 67042185) is 1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(4-methyl-6-pyrimidin-5-yl-3-pyridinyl)indole.
What is the SMILES notation for 1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(4-methyl-6-pyrimidin-5-yl-3-pyridinyl)indole?
The canonical SMILES for 1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(4-methyl-6-pyrimidin-5-yl-3-pyridinyl)indole is Cc1cc(-c2cncnc2)ncc1-c1ccc2c(c1)cc(-c1c(F)cccc1F)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(4-methyl-6-pyrimidin-5-yl-3-pyridinyl)indole?
The InChIKey is FCVMWXYRYAGHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F2N4O2S/c1-19-12-27(22-15-33-18-34-16-22)35-17-24(19)20-10-11-28-21(13-20)14-29(30-25(31)8-5-9-26(30)32)36(28)39(37,38)23-6-3-2-4-7-23/h2-18H,1H3.
What are the key properties of 1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(4-methyl-6-pyrimidin-5-yl-3-pyridinyl)indole?
1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(4-methyl-6-pyrimidin-5-yl-3-pyridinyl)indole has a molecular weight of 538.58 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(4-methyl-6-pyrimidin-5-yl-3-pyridinyl)indole is sourced from PubChem (CID 67042185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).